[QE-users] ev.x - Murnaghan EOS

[Inna Nangoi]

Than you Willem. But I need to know the equation in quantum espresso to write the methodology. This question was already answered .

________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Offermans Willem <willem.offermans at vito.be>
Sent: 02 June 2020 14:50:27
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] ev.x - Murnaghan EOS

Dear Inna,

I’m sorry I don’t know about Murnaghan EOS for Quantum Espresso.

But it would be something I would expect i.c.w. AES.

And indeed:

https://wiki.fysik.dtu.dk/ase/ase/eos.html?highlight=eos#module-ase.eos

Of course you can use Quantum Espresso as a calculator in AES.



Met vriendelijke groeten,
Mit freundlichen Grüßen,
With kind regards,


Willem Offermans
Researcher Electrocatalysis SCT
VITO NV | Boeretang 200 | 2400 Mol
Phone:+32(0)14335263 Mobile:+32(0)492182073

Willem.Offermans at Vito.be<mailto:Willem.Offermans at Vito.be>

[cid:982BA063-B96A-4A1B-89AB-5A01CA9FC70D at vito.local]

On 2 Jun 2020, at 10:28, Inna Nangoi <inna.nangoi at mmk.su.se<mailto:inna.nangoi at mmk.su.se>> wrote:

Dear all,

I was searching in ev.f90 for the Murnaghan EOS but I did't find it. Does anyone knows how it is written in quantum espresso code?

Thank you in advance,

Inna
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